(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

C12H13NO5S — CID 71367875

IUPAC(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CC(C)C2=O)cc1
InChIInChI=1S/C12H13NO5S/c1-8-3-5-10(6-4-8)19(16,17)18-13-11(14)7-9(2)12(13)15/h3-6,9H,7H2,1-2H3
InChIKeyVCKIONYRSSEDLM-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.01
Rot. Bonds3

About (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 71367875) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
PubChem CID71367875
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CC(C)C2=O)cc1
InChIInChI=1S/C12H13NO5S/c1-8-3-5-10(6-4-8)19(16,17)18-13-11(14)7-9(2)12(13)15/h3-6,9H,7H2,1-2H3
InChIKeyVCKIONYRSSEDLM-UHFFFAOYSA-N
XLogP1.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (CID 71367875) is (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)CC(C)C2=O)cc1.
What is the InChIKey of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is VCKIONYRSSEDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-8-3-5-10(6-4-8)19(16,17)18-13-11(14)7-9(2)12(13)15/h3-6,9H,7H2,1-2H3.
What are the key properties of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 283.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 71367875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).